5-(Hydroxymethyl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one

Details

Top
Internal ID eb3ba29e-3f98-4bea-b6f2-386e0563cee6
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 5-(hydroxymethyl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one
SMILES (Canonical) CC=C(COC1C(C(C(C(O1)CO)O)O)O)C2=C(C(=O)OCC2)CO
SMILES (Isomeric) CC=C(COC1C(C(C(C(O1)CO)O)O)O)C2=C(C(=O)OCC2)CO
InChI InChI=1S/C16H24O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,11-14,16-21H,3-7H2,1H3
InChI Key OCZCFOPULVPWRC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H24O9
Molecular Weight 360.36 g/mol
Exact Mass 360.14203234 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP -1.30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-(Hydroxymethyl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.08% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 94.14% 83.82%
CHEMBL2581 P07339 Cathepsin D 92.42% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.43% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.74% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.25% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.73% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.68% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.49% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 82.88% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.06% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.93% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.38% 95.89%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Swertia japonica

Cross-Links

Top
PubChem 72781625
LOTUS LTS0229607
wikiData Q105189656